2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid

C28H29F4NO5S — CID 126646259

About 2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid

2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid (PubChem CID 126646259) has the molecular formula C28H29F4NO5S and a molecular weight of 567.60 g/mol. Its IUPAC name is 2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid
• PubChem CID: 126646259
• Molecular Formula: C28H29F4NO5S
• Molecular Weight: 567.60 g/mol
• Exact Mass: 567.17
• IUPAC Name: 2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid
• SMILES: CS(=O)(=O)c1cc(OCCCN(CCc2ccc(F)cc2)Cc2cccc(C(F)(F)F)c2)ccc1CC(=O)O
• InChI: InChI=1S/C28H29F4NO5S/c1-39(36,37)26-18-25(11-8-22(26)17-27(34)35)38-15-3-13-33(14-12-20-6-9-24(29)10-7-20)19-21-4-2-5-23(16-21)28(30,31)32/h2,4-11,16,18H,3,12-15,17,19H2,1H3,(H,34,35)
• InChIKey: VNNIUPAOCBMQMJ-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid?

The IUPAC name of 2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid (CID 126646259) is 2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid.

What is the SMILES notation for 2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid?

The canonical SMILES for 2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid is CS(=O)(=O)c1cc(OCCCN(CCc2ccc(F)cc2)Cc2cccc(C(F)(F)F)c2)ccc1CC(=O)O.

What is the InChIKey of 2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid?

The InChIKey is VNNIUPAOCBMQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4NO5S/c1-39(36,37)26-18-25(11-8-22(26)17-27(34)35)38-15-3-13-33(14-12-20-6-9-24(29)10-7-20)19-21-4-2-5-23(16-21)28(30,31)32/h2,4-11,16,18H,3,12-15,17,19H2,1H3,(H,34,35).

What are the key properties of 2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid?

2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid has a molecular weight of 567.60 g/mol, XLogP of 5.39, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-(4-fluorophenyl)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]propoxy]-2-methylsulfonylphenyl]acetic acid is sourced from PubChem (CID 126646259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).